ID: ALA460439
Chembl Id: CHEMBL460439
PubChem CID: 10399046
Max Phase: Preclinical
Molecular Formula: C10H16O4S
Molecular Weight: 232.30
Molecule Type: Small molecule
Associated Items:
Synonyms: (3Z,6Z)-3,6,9-Decatrienyl Sulfate | CHEMBL460439|(3Z,6Z)-3,6,9-decatrienyl sulfate
Canonical SMILES: C=CC/C=C\C/C=C\CCOS(=O)(=O)O
Standard InChI: InChI=1S/C10H16O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2,4-5,7-8H,1,3,6,9-10H2,(H,11,12,13)/b5-4-,8-7-
Standard InChI Key: QIMWCSPXMQZZSR-UTOQUPLUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 232.30 | Molecular Weight (Monoisotopic): 232.0769 | AlogP: 2.27 | #Rotatable Bonds: 8 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -1.56 | CX Basic pKa: ┄ | CX LogP: 2.50 | CX LogD: 0.12 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.40 | Np Likeness Score: 2.09 |
| 1. Tsukamoto S, Kato H, Hirota H, Fusetani N.. (1994) Antibacterial and antifungal sulfated alkane and alkenes from the hepatopancreas of the ascidian Halocynthia roretzi., 57 (11): [PMID:7853012] [10.1021/np50113a027] |
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